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BaSm(AgCl4)2

Alexandria ALEX

Alex-ID: agm004898136 · Space group: I-4 (#82)

Basic Information

Formula
BaSm(AgCl4)2
Alex-ID
agm004898136
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
338.70
ų
Cell a
6.9153
Å
Cell b
6.9153
Å
Cell c
8.6066
Å
α angle
113.69
°
β angle
113.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm(AgCl4)2
Ba
1.00 · 8.3%
Sm
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-1.9083
eV/atom
Corrected total energy
-45.2789
eV
Raw total energy
-45.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2989
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Ag3Cl4 Ba2SmCl7 AgCl2 SmCl3

Computed at

2022-12-19 08:20:48.837201

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004898136).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004898136
data_agm004898136
_cell_length_a     6.91530
_cell_length_b     6.91530
_cell_length_c     8.60658
_cell_angle_alpha  113.68730
_cell_angle_beta   113.68730
_cell_angle_gamma  90.00000
_cell_volume       338.69748
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.74900 0.85495 0.13411 1.00000
  Cl2 Cl 0.38510 0.27915 0.13411 1.00000
  Cl3 Cl 0.63024 0.69123 0.67323 1.00000
  Cl4 Cl 0.04299 0.98200 0.67323 1.00000
  Cl5 Cl 0.01800 0.36976 0.32677 1.00000
  Cl6 Cl 0.30877 0.95701 0.32677 1.00000
  Cl7 Cl 0.14505 0.61490 0.86589 1.00000
  Cl8 Cl 0.72085 0.25100 0.86589 1.00000
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